FAIRMol

Z57514570

Pose ID 7258 Compound 2885 Pose 484

DB fairmolDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T11
L. infantum SIR2 L. infantum
Ligand Z57514570

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry high Native strong SASA done
Strain ΔE
27.3 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.78, Jaccard 0.78, H-bond role recall 0.40
Burial
66%
Hydrophobic fit
76%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.582 kcal/mol/HA) ✓ Good fit quality (FQ -5.78) ✓ Good H-bonds (5 bonds) ✓ Deep burial (66% SASA buried) ✓ Lipophilic contacts well-matched (76%) ✗ High strain energy (27.3 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (13)
Score
-19.212
kcal/mol
LE
-0.582
kcal/mol/HA
Fit Quality
-5.78
FQ (Leeson)
HAC
33
heavy atoms
MW
486
Da
LogP
4.13
cLogP
Strain ΔE
27.3 kcal/mol
SASA buried
66%
Lipo contact
76% BSA apolar/total
SASA unbound
766 Ų
Apolar buried
383 Ų

Interaction summary

HB 5 HY 24 PI 3 CLASH 1

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes
Final rank1.683Score-19.212
Inter norm-0.743Intra norm0.161
Top1000noExcludedno
Contacts14H-bonds5
Artifact reasongeometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 27.3
Residues
ASN193 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 PHE189 PHE190 PHE199 PHE74 PRO223 VAL187 VAL188

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5OL0Contacts18
PoseOpen native poseHB0
IFP residues
ASN193 GLN220 GLU192 GLY191 HIS144 HIS222 ILE126 LEU194 LEU226 PHE189 PHE190 PHE199 PHE74 PRO223 THR71 VAL187 VAL188 VAL221
Current overlap14Native recall0.78
Jaccard0.78RMSD-
HB strict2Strict recall0.40
HB same residue+role2HB role recall0.40
HB same residue2HB residue recall0.50

Protein summary

287 residues
Protein targetT11Atoms4391
Residues287Chains1
Residue summaryLEU:627; ARG:432; VAL:384; GLU:316; PHE:300; ILE:285; ALA:260; PRO:238; HIS:187; ASP:157; LYS:154; SER:154; THR:154; GLY:147; ASN:140; TYR:126

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
484 1.6830606252738989 -0.743187 -19.2115 5 14 14 0.78 0.40 - no Current
124 1.9789215848404698 -0.917724 -24.5812 5 18 0 0.00 0.00 - no Open
457 2.5136273279812995 -0.919656 -24.9115 5 18 0 0.00 0.00 - no Open
110 2.8793248649702754 -0.805397 -25.4557 5 15 0 0.00 0.00 - no Open
126 2.9672521965662164 -0.835595 -16.7586 5 17 0 0.00 0.00 - no Open
535 3.304468521208352 -0.813519 -25.9782 5 15 0 0.00 0.00 - no Open
97 3.503518404096005 -1.01121 -27.3035 4 21 0 0.00 0.00 - no Open
473 3.7845323780093345 -0.749603 -15.8986 7 17 0 0.00 0.00 - no Open
484 4.235486935676271 -1.01852 -28.93 6 19 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -19.212kcal/mol
Ligand efficiency (LE) -0.5822kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.776
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 485.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.13
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 27.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 103.14kcal/mol
Minimised FF energy 75.86kcal/mol

SASA & burial

✓ computed
SASA (unbound) 766.3Ų
Total solvent-accessible surface area of free ligand
BSA total 506.9Ų
Buried surface area upon binding
BSA apolar 383.3Ų
Hydrophobic contacts buried
BSA polar 123.5Ų
Polar contacts buried
Fraction buried 66.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 75.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1992.5Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 2380.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 969.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)